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AD015

CAT: 0013-GTR19257961-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19257961-01Size:50 mg
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Description
AD015 is a dual inhibitor of angiotensin-converting enzyme (ACE) and neprilysin (NEP), effectively inhibiting NEP, nACE, and cACE with IC50 values of 0.009, 0.019, and 0.0008 μM, respectively.
CAS Number
177741-43-4
Field of Research
Metabolism Research
Smiles
C (CNC ([C@H] (CC1=CC=CC=C1) S) =O) (=O) N2[C@H] (CC[C@H]2C (O) =O) C3=CC=C (C) C=C3
Molecular Formula
C23H26N2O4S
Molecular Weight
426.53
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(2S,5R)-1-[2-((S)-2-Mercapto-3-phenyl-propionylamino)-acetyl]-5-p-tolyl-pyrrolidine-2-carboxylic acid
CAS Number177741-43-4
PubChem CID44321610
IUPAC Name(2S,5R)-5-(4-methylphenyl)-1-[2-[[(2S)-3-phenyl-2-sulfanylpropanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC23H26N2O4S
Molecular Weight426.5
XLogP3.4
Topological Polar Surface Area87.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count30
Formal Charge0
Complexity614
SMILES
CC1=CC=C(C=C1)[C@H]2CC[C@H](N2C(=O)CNC(=O)[C@H](CC3=CC=CC=C3)S)C(=O)O
InChI
InChI=1S/C23H26N2O4S/c1-15-7-9-17(10-8-15)18-11-12-19(23(28)29)25(18)21(26)14-24-22(27)20(30)13-16-5-3-2-4-6-16/h2-10,18-20,30H,11-14H2,1H3,(H,24,27)(H,28,29)/t18-,19+,20+/m1/s1
InChIKey
LQAZEFOQORVDKT-AABGKKOBSA-N
Chemical Structure
2D Structure
2D structure of (2S,5R)-1-[2-((S)-2-Mercapto-3-phenyl-propionylamino)-acetyl]-5-p-tolyl-pyrrolidine-2-carboxylic acid
CAS: 177741-43-4
CID: 44321610
Formula: C23H26N2O4S
MW: 426.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight426.5
XLogP33.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass426.16132849
Monoisotopic Mass426.16132849
Topological Polar Surface Area87.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity614
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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